[5-[5-[(1S,3R)-3-fluorocyclohexyl]oxy-2-pyridinyl]-3-methyltriazol-4-yl]methyl N-(cyclobutylmethyl)-N-methylcarbamate

C22H30FN5O3 — CID 145423904

IUPAC[5-[5-[(1S,3R)-3-fluorocyclohexyl]oxy-2-pyridinyl]-3-methyltriazol-4-yl]methyl N-(cyclobutylmethyl)-N-methylcarbamate
SMILESCN(CC1CCC1)C(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@@H](F)C3)cn2)nnn1C
InChIInChI=1S/C22H30FN5O3/c1-27(13-15-5-3-6-15)22(29)30-14-20-21(25-26-28(20)2)19-10-9-18(12-24-19)31-17-8-4-7-16(23)11-17/h9-10,12,15-17H,3-8,11,13-14H2,1-2H3/t16-,17+/m1/s1
InChIKeyLIXNPYYGONRIJY-SJORKVTESA-N
MW431.51 g/mol
LogP3.91
Rot. Bonds7

About [5-[5-[(1S,3R)-3-fluorocyclohexyl]oxy-2-pyridinyl]-3-methyltriazol-4-yl]methyl N-(cyclobutylmethyl)-N-methylcarbamate

[5-[5-[(1S,3R)-3-fluorocyclohexyl]oxy-2-pyridinyl]-3-methyltriazol-4-yl]methyl N-(cyclobutylmethyl)-N-methylcarbamate (PubChem CID 145423904) has the molecular formula C22H30FN5O3 and a molecular weight of 431.51 g/mol. Its IUPAC name is [5-[5-[(1S,3R)-3-fluorocyclohexyl]oxy-2-pyridinyl]-3-methyltriazol-4-yl]methyl N-(cyclobutylmethyl)-N-methylcarbamate.

Molecular Properties

Compound Name[5-[5-[(1S,3R)-3-fluorocyclohexyl]oxy-2-pyridinyl]-3-methyltriazol-4-yl]methyl N-(cyclobutylmethyl)-N-methylcarbamate
PubChem CID145423904
Molecular FormulaC22H30FN5O3
Molecular Weight431.51 g/mol
Exact Mass431.23
IUPAC Name[5-[5-[(1S,3R)-3-fluorocyclohexyl]oxy-2-pyridinyl]-3-methyltriazol-4-yl]methyl N-(cyclobutylmethyl)-N-methylcarbamate
SMILESCN(CC1CCC1)C(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@@H](F)C3)cn2)nnn1C
InChIInChI=1S/C22H30FN5O3/c1-27(13-15-5-3-6-15)22(29)30-14-20-21(25-26-28(20)2)19-10-9-18(12-24-19)31-17-8-4-7-16(23)11-17/h9-10,12,15-17H,3-8,11,13-14H2,1-2H3/t16-,17+/m1/s1
InChIKeyLIXNPYYGONRIJY-SJORKVTESA-N
XLogP3.91
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Bms-986278
CID 132232205
(1S,3S)-3-[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-(difluoromethyl)pyridin-3-yl]oxycyclohexane-1-carboxylic acid
CID 132231911
trans-(1S,3S)-3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 132231923
trans-(1S,3S)-3-[[6-[5-[[cyclopentylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 132231930
(1S,3S)-3-((6-(5-((((Cyclobutylmethyl)(methyl)carbamoyl)oxy)methyl)-1-methyl-1H-1,2,3-triazol-4-yl)-2-methylpyridin-3-yl)oxy)cyclohexane-1-carboxylic acid
CID 132231942
trans-(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 132231982
trans-(1S,3S)-3-[[6-[1-methyl-5-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 132232008
trans-(1S,3S)-3-[[6-[5-[[butyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 132232156
trans-(1S,3S)-3-[[6-[5-[[ethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 132232253
methyl 4-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 155790698
(5R)-3-[3-fluoro-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 162649446
(5R)-5-(triazol-1-ylmethyl)-3-[4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]-1,3-oxazolidin-2-one
CID 162655806

Frequently Asked Questions

What is the IUPAC name of [5-[5-[(1S,3R)-3-fluorocyclohexyl]oxy-2-pyridinyl]-3-methyltriazol-4-yl]methyl N-(cyclobutylmethyl)-N-methylcarbamate?
The IUPAC name of [5-[5-[(1S,3R)-3-fluorocyclohexyl]oxy-2-pyridinyl]-3-methyltriazol-4-yl]methyl N-(cyclobutylmethyl)-N-methylcarbamate (CID 145423904) is [5-[5-[(1S,3R)-3-fluorocyclohexyl]oxy-2-pyridinyl]-3-methyltriazol-4-yl]methyl N-(cyclobutylmethyl)-N-methylcarbamate.
What is the SMILES notation for [5-[5-[(1S,3R)-3-fluorocyclohexyl]oxy-2-pyridinyl]-3-methyltriazol-4-yl]methyl N-(cyclobutylmethyl)-N-methylcarbamate?
The canonical SMILES for [5-[5-[(1S,3R)-3-fluorocyclohexyl]oxy-2-pyridinyl]-3-methyltriazol-4-yl]methyl N-(cyclobutylmethyl)-N-methylcarbamate is CN(CC1CCC1)C(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@@H](F)C3)cn2)nnn1C.
What is the InChIKey of [5-[5-[(1S,3R)-3-fluorocyclohexyl]oxy-2-pyridinyl]-3-methyltriazol-4-yl]methyl N-(cyclobutylmethyl)-N-methylcarbamate?
The InChIKey is LIXNPYYGONRIJY-SJORKVTESA-N. The full InChI is InChI=1S/C22H30FN5O3/c1-27(13-15-5-3-6-15)22(29)30-14-20-21(25-26-28(20)2)19-10-9-18(12-24-19)31-17-8-4-7-16(23)11-17/h9-10,12,15-17H,3-8,11,13-14H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of [5-[5-[(1S,3R)-3-fluorocyclohexyl]oxy-2-pyridinyl]-3-methyltriazol-4-yl]methyl N-(cyclobutylmethyl)-N-methylcarbamate?
[5-[5-[(1S,3R)-3-fluorocyclohexyl]oxy-2-pyridinyl]-3-methyltriazol-4-yl]methyl N-(cyclobutylmethyl)-N-methylcarbamate has a molecular weight of 431.51 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-[(1S,3R)-3-fluorocyclohexyl]oxy-2-pyridinyl]-3-methyltriazol-4-yl]methyl N-(cyclobutylmethyl)-N-methylcarbamate is sourced from PubChem (CID 145423904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).